AMBER Archive (2004)

Subject: RE: AMBER: question about parallel simulation

From: qlu_at_notes.cc.sunysb.edu
Date: Wed Dec 01 2004 - 17:38:01 CST

I did the following changes. I know I changed too much in order to perform the simulation. If you can give me any hint, that would be helpful for me to debug the parallel code. Thank you in advance.

Qiang

< go model
> original


<       rad(1000),wel(1000),radhb(1000),welhb(1000)
---
>       rad(100),wel(100),radhb(200),welhb(200)

<    parameter (maxigr=500)
---
>    parameter (maxigr=200)

< parameter (extraboxdim=50.d0)
---
> parameter (extraboxdim=30.d0)

< _REAL_ rk(40000),req(40000),tk(7000),teq(7000),pk(10000), &
<       pn(1200),phase(1200),cn1(40000),cn2(40000),solty(1000), &
<       gamc(1000),gams(1000),fmn(1000), &
<       asol(40000),bsol(40000),hbcut(40000)
---
> _REAL_ rk(5000),req(5000),tk(900),teq(900),pk(1200), &
>       pn(1200),phase(1200),cn1(1830),cn2(1830),solty(60), &
>       gamc(1200),gams(1200),fmn(1200), &
>       asol(200),bsol(200),hbcut(200)

<          nphb > 40000 .or. natyp > 500 .or. nttyp > 40000) then
---
>          nphb > 200 .or. natyp > 60 .or. nttyp > 1830) then

< common/p14/ cn114(40000),cn214(40000)
< common/ub/rkub(40000),rub(40000)
---
> common/p14/ cn114(1830),cn214(1830)
> common/ub/rkub(900),rub(900)

<    parameter (maxpr = 10000000)
---
>    parameter (maxpr = 5000)----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to amber@scripps.edu To unsubscribe, send "unsubscribe amber" to majordomo@scripps.edu